CID 1473086

5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H3F3N2O2
SMILES
C1=NNC(=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChIKey
VHKMTORCXXPIFI-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

241
Patents

180.01466 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02194 137.2
[M+Na]+ 203.00388 143.7
[M+NH4]+ 198.04848 140.7
[M+K]+ 218.97782 143.1
[M-H]- 179.00738 130.5
[M+Na-2H]- 200.98933 138.5
[M]+ 180.01411 135.5
[M]- 180.01521 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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